[3-(2,2-dimethylpropyl)-4-methyl-2-oxochromen-7-yl]azanium

C15H20NO2+ — CID 163415334

IUPAC[3-(2,2-dimethylpropyl)-4-methyl-2-oxochromen-7-yl]azanium
SMILESCc1c(CC(C)(C)C)c(=O)oc2cc([NH3+])ccc12
InChIInChI=1S/C15H19NO2/c1-9-11-6-5-10(16)7-13(11)18-14(17)12(9)8-15(2,3)4/h5-7H,8,16H2,1-4H3/p+1
InChIKeyADXIEMUZOCDINJ-UHFFFAOYSA-O
MW246.33 g/mol
LogP2.56
Rot. Bonds1

About [3-(2,2-dimethylpropyl)-4-methyl-2-oxochromen-7-yl]azanium

[3-(2,2-dimethylpropyl)-4-methyl-2-oxochromen-7-yl]azanium (PubChem CID 163415334) has the molecular formula C15H20NO2+ and a molecular weight of 246.33 g/mol. Its IUPAC name is [3-(2,2-dimethylpropyl)-4-methyl-2-oxochromen-7-yl]azanium.

Molecular Properties

Compound Name[3-(2,2-dimethylpropyl)-4-methyl-2-oxochromen-7-yl]azanium
PubChem CID163415334
Molecular FormulaC15H20NO2+
Molecular Weight246.33 g/mol
Exact Mass246.15
IUPAC Name[3-(2,2-dimethylpropyl)-4-methyl-2-oxochromen-7-yl]azanium
SMILESCc1c(CC(C)(C)C)c(=O)oc2cc([NH3+])ccc12
InChIInChI=1S/C15H19NO2/c1-9-11-6-5-10(16)7-13(11)18-14(17)12(9)8-15(2,3)4/h5-7H,8,16H2,1-4H3/p+1
InChIKeyADXIEMUZOCDINJ-UHFFFAOYSA-O
XLogP2.56
TPSA57.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-3-[(7-hydroxy-4-methyl-2-oxochromen-3-yl)methyl]-4-methylchromen-2-one
CID 10473941
2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-methylacetamide;ethane
CID 164588773
7-amino-4-methyl-3-(2-oxopropyl)chromen-2-one
CID 89185013
7-amino-4-methyl-3-(2-oxobutyl)chromen-2-one
CID 166552007
3-(7-amino-4-methyl-2-oxochromen-3-yl)propanoic acid
CID 54232330
methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate
CID 86668467
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
CID 6921838
7-tert-butyl-4-methylchromen-2-one;7-tert-butyl-4-methyl-3-(2-oxopropyl)chromen-2-one
CID 167705417
3-(2-aminoethyl)-7-methoxy-4-methylchromen-2-one
CID 129053570
2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-ethylacetamide
CID 91354859
5-(7-hydroxy-4-methyl-2-oxochromen-3-yl)pentanoic acid
CID 174692829
7-hydroxy-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-4-methylchromen-2-one
CID 71664587

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylpropyl)-4-methyl-2-oxochromen-7-yl]azanium?
The IUPAC name of [3-(2,2-dimethylpropyl)-4-methyl-2-oxochromen-7-yl]azanium (CID 163415334) is [3-(2,2-dimethylpropyl)-4-methyl-2-oxochromen-7-yl]azanium.
What is the SMILES notation for [3-(2,2-dimethylpropyl)-4-methyl-2-oxochromen-7-yl]azanium?
The canonical SMILES for [3-(2,2-dimethylpropyl)-4-methyl-2-oxochromen-7-yl]azanium is Cc1c(CC(C)(C)C)c(=O)oc2cc([NH3+])ccc12.
What is the InChIKey of [3-(2,2-dimethylpropyl)-4-methyl-2-oxochromen-7-yl]azanium?
The InChIKey is ADXIEMUZOCDINJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H19NO2/c1-9-11-6-5-10(16)7-13(11)18-14(17)12(9)8-15(2,3)4/h5-7H,8,16H2,1-4H3/p+1.
What are the key properties of [3-(2,2-dimethylpropyl)-4-methyl-2-oxochromen-7-yl]azanium?
[3-(2,2-dimethylpropyl)-4-methyl-2-oxochromen-7-yl]azanium has a molecular weight of 246.33 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylpropyl)-4-methyl-2-oxochromen-7-yl]azanium is sourced from PubChem (CID 163415334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).